4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide

C27H42N2O2S — CID 54476820

IUPAC4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@@H]2NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H42N2O2S/c1-26-16-4-3-5-20(26)8-11-22-23-12-13-25(27(23,2)17-14-24(22)26)29-18-15-19-6-9-21(10-7-19)32(28,30)31/h6-7,9-10,20,22-25,29H,3-5,8,11-18H2,1-2H3,(H2,28,30,31)/t20?,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyXMDZTWFGCCQUSE-FBHYJHPASA-N
MW458.71 g/mol
LogP5.27
Rot. Bonds5

About 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide

4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide (PubChem CID 54476820) has the molecular formula C27H42N2O2S and a molecular weight of 458.71 g/mol. Its IUPAC name is 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide
PubChem CID54476820
Molecular FormulaC27H42N2O2S
Molecular Weight458.71 g/mol
Exact Mass458.30
IUPAC Name4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@@H]2NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H42N2O2S/c1-26-16-4-3-5-20(26)8-11-22-23-12-13-25(27(23,2)17-14-24(22)26)29-18-15-19-6-9-21(10-7-19)32(28,30)31/h6-7,9-10,20,22-25,29H,3-5,8,11-18H2,1-2H3,(H2,28,30,31)/t20?,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyXMDZTWFGCCQUSE-FBHYJHPASA-N
XLogP5.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]ethyl]benzenesulfonamide
CID 67896258
4-[2-(cyclohexylamino)ethyl]benzenesulfonamide
CID 54995569
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
(3R,5S,8S,9R,10S,13S,14S,17R)-17-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124904633
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
CID 125030079
[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
CID 91580953
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
4-[2-[(4-aminocyclohexyl)amino]ethyl]benzenesulfonamide
CID 79742039
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57189301
(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 148919868

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide (CID 54476820) is 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@@H]2NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is XMDZTWFGCCQUSE-FBHYJHPASA-N. The full InChI is InChI=1S/C27H42N2O2S/c1-26-16-4-3-5-20(26)8-11-22-23-12-13-25(27(23,2)17-14-24(22)26)29-18-15-19-6-9-21(10-7-19)32(28,30)31/h6-7,9-10,20,22-25,29H,3-5,8,11-18H2,1-2H3,(H2,28,30,31)/t20?,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 458.71 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 54476820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).